Theoretical Study on Atomic Structures of Thermally Grown Silicon Oxide/Silicon Interfaces

Abstract

The reason why previous researchers have repoterd many different atomic structures such as cristobalite, tridymite, and quartz for the thermally grown silicon oxide/silicon interfaces is studied by following the possible interface structures during the oxidation processes using the first-principles calculations. The results show that the cristobalite-like structures can be easily formed from the silicon diamond structure. Proceeding with the oxidation, compressive strains are accumulated in these cristobalite-like regions. To significantly release these accumulated strains, it is considered that the cristobalite-like regions change into less strained tridymite-like structures and finally more relaxed quartz-like structures. If the transformation occurs without lateral ordering, then the transformed interfacial structure does not have any order and should be amorphous. This explanation provides us with a unified understanding of the interfacial atomic structures. [DOI: 10.1380/ejssnt.2006.584]